CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193610 (2536116)

Formula C₂₃H₁₇ClF₃N₅O₅S

MW 567.93

InChIKey WHOWXVBOSLJPQY-PVANZQSZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.49

logP 6.6389

PSA 135.04

MR 130.866

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.08161

PM7_Total_Energy_ev -7299.19857

PM7_Electronic_Energy_ev -61254.5971

PM7_Dipole_Debye 7.39673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.41

PM7_LUMO_Energy_ev -1.369

PM7_COSMO_Area_square_ang 484.03

PM7_COSMO_Volue_cubic_ang 597.33

PM7_Electron_Affinity_ev 1.369

PM7_Ionization_Energy_ev 9.41

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -5.3895

PM7_Electronigativity_ev 5.3895

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 3.6123256124860093

OPENEYE_Name 1-[5-chloro-2-methoxy-4-(3,4,5-trifluorophenyl)phenyl]-1-[5-(isoxazol-3-ylsulfamoyl)-2-pyridyl]-3-methyl-urea

SMILES c1cc(ncc1S(=O)(=O)Nc2ccon2)N(c3cc(c(cc3OC)c4cc(c(c(c4)F)F)F)Cl)C(=O)NC

Canonical_SMILES CNC(=O)N(c1cc(Cl)c(cc1OC)c1cc(F)c(c(c1)F)F)c1ccc(cn1)S(=O)(=O)Nc1nocc1

InChI 1/C23H17ClF3N5O5S/c1-28-23(33)32(21-4-3-13(11-29-21)38(34,35)31-20-5-6-37-30-20)18-10-15(24)14(9-19(18)36-2)12-7-16(25)22(27)17(26)8-12/h3-11H,1-2H3,(H,28,33)(H,30,31)/f/h28,31H

InChI_3D 1S/C23H17ClF3N5O5S/c1-28-23(33)32(21-4-3-13(11-29-21)38(34,35)31-20-5-6-37-30-20)18-10-15(24)14(9-19(18)36-2)12-7-16(25)22(27)17(26)8-12/h3-11H,1-2H3,(H,28,33)(H,30,31)

AuxInfo 1/1/N:22,23,1,2,3,9,5,6,4,7,8,11,17,10,18,14,15,12,13,20,19,16,21,38,34,35,36,27,24,25,26,28,29,30,31,33,32,37/E:(7,8)(16,17)(25,26)(34,35)/F:m/E:m/CRV:38.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFSClHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;d3;d4;d5s6s10;s7;s4d12;s5;d6;d14s15;s1d8;d7s10;s2;s3;;;;s8d19;d20;s20;s21s22;s12s19s21;d21;;;s9s25;s13s23;s14;s15;s16;s17s26d30d31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s22;s23;s23;s23;s26;s27;/rC:;-.8675,.4975,0;3.4067,-2.0939,0;-.8749,5.254,0;-.8765,7.2515,0;-2.6115,7.254,0;-2.6114,4.2514,0;.8675,1.5027,0;3.095,-3.044,0;-1.7462,5.7553,0;-1.7447,6.7553,0;-1.7402,3.7501,0;-.8763,4.254,0;-.8751,8.2567,0;-2.6101,8.2592,0;-1.7418,8.7657,0;.8675,.4975,0;-2.6189,5.2565,0;-.8675,1.5027,0;2.5966,-1.505,0;-2.5995,1.4976,0;-4.3316,1.4925,0;.8557,4.2566,0;0,2.0104,0;1.7848,-2.0916,0;2.5981,-.505,0;-3.467,1.995,0;-1.735,2.0001,0;-2.5966,.4976,0;2.2341,.8615,0;1.2315,-.8691,0;2.0946,-3.0472,0;-.0095,3.7553,0;-.0068,8.7529,0;-3.4768,8.7579,0;-1.7404,9.7657,0;1.7328,-.0038,0;-3.4857,5.7552,0;0,-.5,0;-1.3001,.2469,0;3.8825,-1.9401,0;-.4419,5.504,0;-.4442,7.0003,0;-3.0445,7.004,0;-3.0433,3.9995,0;1.3012,1.7514,0;3.389,-3.4484,0;-4.0803,1.0602,0;-4.5829,1.9248,0;-4.7639,1.2412,0;.6051,4.6892,0;1.1064,3.8239,0;1.2884,4.5072,0;3.0315,-.2556,0;-3.4685,2.495,0;

Duplicates CHEMBL5193610

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193610.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193610.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193610.sdf

Formula	C₂₃H₁₇ClF₃N₅O₅S
MW	567.93
InChIKey	WHOWXVBOSLJPQY-PVANZQSZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.49
logP	6.6389
PSA	135.04
MR	130.866
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.08161
PM7_Total_Energy_ev	-7299.19857
PM7_Electronic_Energy_ev	-61254.5971
PM7_Dipole_Debye	7.39673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.41
PM7_LUMO_Energy_ev	-1.369
PM7_COSMO_Area_square_ang	484.03
PM7_COSMO_Volue_cubic_ang	597.33
PM7_Electron_Affinity_ev	1.369
PM7_Ionization_Energy_ev	9.41
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-5.3895
PM7_Electronigativity_ev	5.3895
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	3.6123256124860093
OPENEYE_Name	1-[5-chloro-2-methoxy-4-(3,4,5-trifluorophenyl)phenyl]-1-[5-(isoxazol-3-ylsulfamoyl)-2-pyridyl]-3-methyl-urea
SMILES	c1cc(ncc1S(=O)(=O)Nc2ccon2)N(c3cc(c(cc3OC)c4cc(c(c(c4)F)F)F)Cl)C(=O)NC
Canonical_SMILES	CNC(=O)N(c1cc(Cl)c(cc1OC)c1cc(F)c(c(c1)F)F)c1ccc(cn1)S(=O)(=O)Nc1nocc1
InChI	1/C23H17ClF3N5O5S/c1-28-23(33)32(21-4-3-13(11-29-21)38(34,35)31-20-5-6-37-30-20)18-10-15(24)14(9-19(18)36-2)12-7-16(25)22(27)17(26)8-12/h3-11H,1-2H3,(H,28,33)(H,30,31)/f/h28,31H
InChI_3D	1S/C23H17ClF3N5O5S/c1-28-23(33)32(21-4-3-13(11-29-21)38(34,35)31-20-5-6-37-30-20)18-10-15(24)14(9-19(18)36-2)12-7-16(25)22(27)17(26)8-12/h3-11H,1-2H3,(H,28,33)(H,30,31)
AuxInfo	1/1/N:22,23,1,2,3,9,5,6,4,7,8,11,17,10,18,14,15,12,13,20,19,16,21,38,34,35,36,27,24,25,26,28,29,30,31,33,32,37/E:(7,8)(16,17)(25,26)(34,35)/F:m/E:m/CRV:38.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFSClHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;d3;d4;d5s6s10;s7;s4d12;s5;d6;d14s15;s1d8;d7s10;s2;s3;;;;s8d19;d20;s20;s21s22;s12s19s21;d21;;;s9s25;s13s23;s14;s15;s16;s17s26d30d31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s22;s23;s23;s23;s26;s27;/rC:;-.8675,.4975,0;3.4067,-2.0939,0;-.8749,5.254,0;-.8765,7.2515,0;-2.6115,7.254,0;-2.6114,4.2514,0;.8675,1.5027,0;3.095,-3.044,0;-1.7462,5.7553,0;-1.7447,6.7553,0;-1.7402,3.7501,0;-.8763,4.254,0;-.8751,8.2567,0;-2.6101,8.2592,0;-1.7418,8.7657,0;.8675,.4975,0;-2.6189,5.2565,0;-.8675,1.5027,0;2.5966,-1.505,0;-2.5995,1.4976,0;-4.3316,1.4925,0;.8557,4.2566,0;0,2.0104,0;1.7848,-2.0916,0;2.5981,-.505,0;-3.467,1.995,0;-1.735,2.0001,0;-2.5966,.4976,0;2.2341,.8615,0;1.2315,-.8691,0;2.0946,-3.0472,0;-.0095,3.7553,0;-.0068,8.7529,0;-3.4768,8.7579,0;-1.7404,9.7657,0;1.7328,-.0038,0;-3.4857,5.7552,0;0,-.5,0;-1.3001,.2469,0;3.8825,-1.9401,0;-.4419,5.504,0;-.4442,7.0003,0;-3.0445,7.004,0;-3.0433,3.9995,0;1.3012,1.7514,0;3.389,-3.4484,0;-4.0803,1.0602,0;-4.5829,1.9248,0;-4.7639,1.2412,0;.6051,4.6892,0;1.1064,3.8239,0;1.2884,4.5072,0;3.0315,-.2556,0;-3.4685,2.495,0;
Duplicates	CHEMBL5193610
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193610.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193610.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193610.sdf